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	hartrees
Energy at 0K	-413.249826
Energy at 298.15K	-413.252738
HF Energy	-413.249826
Nuclear repulsion energy	203.335820

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3690	3649	78.64
2	A'	1352	1337	154.24
3	A'	1212	1198	509.01
4	A'	1043	1031	194.31
5	A'	856	846	8.49
6	A'	602	595	2.44
7	A'	571	565	13.34
8	A'	418	413	3.81
9	A"	1081	1069	377.23
10	A"	587	580	0.34
11	A"	426	422	14.31
12	A"	220	218	101.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.025	0.000
O2	-1.044	0.889	0.000
F3	1.136	0.735	0.000
F4	0.000	-0.792	1.091
F5	0.000	-0.792	-1.091
H6	-1.872	0.376	0.000

	C1	O2	F3	F4	F5	H6
C1		1.3553	1.3393	1.3631	1.3631	1.9043
O2	1.3553		2.1850	2.2600	2.2600	0.9741
F3	1.3393	2.1850		2.1938	2.1938	3.0287
F4	1.3631	2.2600	2.1938		2.1819	2.4612
F5	1.3631	2.2600	2.1938	2.1819		2.4612
H6	1.9043	0.9741	3.0287	2.4612	2.4612

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	108.556	O2	C1	F3	108.357
O2	C1	F4	112.479	O2	C1	F5	112.479
F3	C1	F4	108.538	F3	C1	F5	108.538
F4	C1	F5	106.321

All results from a given calculation for CF₃OH (trifluoromethanol)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.996
2	O	-0.303
3	F	-0.255
4	F	-0.295
5	F	-0.295
6	H	0.151

	x	y	z	Total
	-1.915	-0.217	0.000	1.928
CHELPG
AIM
ESP

	x	y	z
x	3.863	-0.031	0.000
y	-0.031	3.615	0.000
z	0.000	0.000	3.524

<r²>	84.247
(<r²>)^1/2	9.179

All results from a given calculation for CF3OH (trifluoromethanol)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for CF₃OH (trifluoromethanol)